3-iodopyridin-4-ol

• ChemBase ID: 44890
• Molecular Formular: C5H4INO
• Molecular Mass: 220.99583
• Monoisotopic Mass: 220.93376175
• SMILES: c1cncc(c1O)I
• Canonical SMILES: Oc1ccncc1I
• InChI: InChI=1S/C5H4INO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
• InChIKey: YMAIMLIFWHAIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyridin-4-ol
• IUPAC Traditional name: 3-iodopyridin-4-ol
• Synonyms: 3-Iodopyridin-4-ol; 3-Iodopyridin-4-ol

Database IDs

• CAS Number: 89282-03-1
• MDL Number: MFCD01646059
• PubChem SID: 162049653
• PubChem CID: 581196

CALCULATED PROPERTIES

• Acid pKa: 8.941561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3807034
• LogD (pH = 7.4): 1.3688934
• Log P: 1.3809526
• Molar Refractivity: 39.2445 cm^3
• Polarizability: 15.386061 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4INO

DETAILS

Sigma Aldrich - ADE000434

Other Notes
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